5-ethyl-7-nitro-3-[3-oxo-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid

C18H17N3O7S2 — CID 163321742

IUPAC5-ethyl-7-nitro-3-[3-oxo-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid
SMILESCCc1cc([N+](=O)[O-])c2[nH]c(C(=O)O)c(CCC(=O)NS(=O)(=O)c3cccs3)c2c1
InChIInChI=1S/C18H17N3O7S2/c1-2-10-8-12-11(17(18(23)24)19-16(12)13(9-10)21(25)26)5-6-14(22)20-30(27,28)15-4-3-7-29-15/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,22)(H,23,24)
InChIKeyWVTLJZSEUIFTKG-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.84
Rot. Bonds8

About 5-ethyl-7-nitro-3-[3-oxo-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid

5-ethyl-7-nitro-3-[3-oxo-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid (PubChem CID 163321742) has the molecular formula C18H17N3O7S2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 5-ethyl-7-nitro-3-[3-oxo-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-7-nitro-3-[3-oxo-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid
PubChem CID163321742
Molecular FormulaC18H17N3O7S2
Molecular Weight451.48 g/mol
Exact Mass451.05
IUPAC Name5-ethyl-7-nitro-3-[3-oxo-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid
SMILESCCc1cc([N+](=O)[O-])c2[nH]c(C(=O)O)c(CCC(=O)NS(=O)(=O)c3cccs3)c2c1
InChIInChI=1S/C18H17N3O7S2/c1-2-10-8-12-11(17(18(23)24)19-16(12)13(9-10)21(25)26)5-6-14(22)20-30(27,28)15-4-3-7-29-15/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,22)(H,23,24)
InChIKeyWVTLJZSEUIFTKG-UHFFFAOYSA-N
XLogP2.84
TPSA159.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-7-nitro-3-[3-oxo-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-ethyl-7-nitro-3-[3-oxo-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid (CID 163321742) is 5-ethyl-7-nitro-3-[3-oxo-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-ethyl-7-nitro-3-[3-oxo-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-ethyl-7-nitro-3-[3-oxo-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid is CCc1cc([N+](=O)[O-])c2[nH]c(C(=O)O)c(CCC(=O)NS(=O)(=O)c3cccs3)c2c1.
What is the InChIKey of 5-ethyl-7-nitro-3-[3-oxo-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid?
The InChIKey is WVTLJZSEUIFTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O7S2/c1-2-10-8-12-11(17(18(23)24)19-16(12)13(9-10)21(25)26)5-6-14(22)20-30(27,28)15-4-3-7-29-15/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 5-ethyl-7-nitro-3-[3-oxo-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid?
5-ethyl-7-nitro-3-[3-oxo-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid has a molecular weight of 451.48 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7-nitro-3-[3-oxo-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 163321742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).